Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

Area of Science:

• Polymer Science
• Computational Materials Science
• Chemical Physics

Background:

• Dense polymer melts are crucial in materials science.
• Understanding long-time dynamics in polymers is experimentally challenging.
• Bisphenol-A polycarbonate (BPA-PC) is a widely used industrial polymer.

Purpose of the Study:

• To generate long-timescale all-atom simulations of BPA-PC melts.
• To validate these simulations against shorter, direct all-atom simulations.
• To establish a new computational tool for studying polymer dynamics.

Main Methods:

• Coarse-grained simulations of BPA-PC were performed.
• Inverse mapping was used to reintroduce chemical detail.
• All-atom conformations and trajectories up to 7.8 µs were generated.

Main Results:

• Generated unprecedentedly long all-atom trajectories for BPA-PC melts (up to 7.8 µs).
• Simulations involved up to 68,600 atoms across 100 chains.
• Validated the physical meaningfulness of the generated trajectories.

Conclusions:

• The developed method provides a powerful tool for long-time polymer dynamics simulations.
• Enables direct comparison between simulation data and experimental results.
• Facilitates the study of local dynamics on long timescales, such as NMR relaxation.